3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 677811
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O4S/c1-16(26)22-12-18(15-30-22)14-25-10-8-17(9-11-25)4-7-23(27)24-20-6-5-19(28-2)13-21(20)29-3/h5-6,12-13,15,17H,4,7-11,14H2,1-3H3,(H,24,27)
• InChIKey: QZTZKSDPROSBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-N-(2,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.805986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0942951
• LogD (pH = 7.4): 2.7789044
• Log P: 3.2104115
• 摩尔折射率: 120.6551 cm^3
• 极化性: 45.938557 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7